REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1df3_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRcLQA RE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 4.361 4.350 0.018 0.000 0.291 1 E C 0.000 176.528 176.600 -0.120 0.000 1.382 1 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 1 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 2 E N 3.889 124.087 120.200 -0.003 0.000 2.073 2 E HA 0.300 4.741 4.350 -0.101 -0.151 0.269 2 E C -1.275 175.396 176.600 0.119 0.000 0.917 2 E CA -1.549 54.864 56.400 0.022 0.000 0.757 2 E CB 0.617 30.406 29.700 0.148 0.000 1.111 2 E HN 0.117 8.508 8.360 0.051 0.000 0.410 3 A N 6.553 129.491 122.820 0.196 0.000 2.302 3 A HA 0.310 4.742 4.320 0.186 0.000 0.285 3 A C -0.973 176.670 177.584 0.100 0.000 1.105 3 A CA -0.471 51.702 52.037 0.226 0.000 0.816 3 A CB 1.649 20.913 19.000 0.440 0.000 1.067 3 A HN 0.356 8.643 8.150 0.228 0.000 0.489 4 S N 0.566 116.287 115.700 0.034 0.000 2.475 4 S HA 0.420 5.022 4.470 -0.072 -0.174 0.281 4 S C 1.506 175.924 174.600 -0.304 0.000 1.198 4 S CA -0.554 57.598 58.200 -0.080 0.000 1.063 4 S CB 1.001 64.186 63.200 -0.025 0.000 0.972 4 S HN 0.352 8.709 8.310 0.079 0.000 0.486 5 S N 8.318 123.691 115.700 -0.545 0.000 2.356 5 S HA -0.257 2.643 4.470 -2.617 0.000 0.223 5 S C 1.399 175.671 174.600 -0.547 0.000 1.032 5 S CA 2.792 60.323 58.200 -1.115 0.000 1.005 5 S CB 0.055 62.785 63.200 -0.783 0.000 0.867 5 S HN 0.081 8.182 8.310 -0.348 0.000 0.449 6 T N -4.537 109.858 114.554 -0.266 0.000 2.759 6 T HA -0.216 4.226 4.350 -0.167 -0.191 0.269 6 T C 0.155 174.819 174.700 -0.060 0.000 1.042 6 T CA 1.876 63.888 62.100 -0.148 0.000 1.140 6 T CB 0.451 69.249 68.868 -0.117 0.000 0.864 6 T HN -0.111 7.986 8.240 -0.239 0.000 0.455 7 G N -1.171 107.612 108.800 -0.028 0.000 2.428 7 G HA2 0.103 4.099 3.960 0.060 0.000 0.304 7 G HA3 0.103 4.069 3.960 0.009 0.000 0.304 7 G C -1.021 173.905 174.900 0.044 0.000 1.303 7 G CA -0.149 44.966 45.100 0.025 0.000 0.825 7 G HN -0.927 7.325 8.290 -0.062 0.000 0.484 8 R N -1.110 119.417 120.500 0.045 0.000 1.193 8 R HA -0.298 4.065 4.340 0.037 0.000 0.018 8 R C -0.854 175.487 176.300 0.069 0.000 0.960 8 R CA 2.233 58.361 56.100 0.048 0.000 1.987 8 R CB -1.017 29.306 30.300 0.038 0.000 0.132 8 R HN 0.503 8.796 8.270 0.038 0.000 0.732 9 N N -0.262 118.500 118.700 0.105 0.000 2.725 9 N HA 0.118 4.913 4.740 0.092 0.000 0.248 9 N C -2.138 173.507 175.510 0.225 0.000 1.402 9 N CA -0.350 52.775 53.050 0.125 0.000 0.766 9 N CB 1.031 39.582 38.487 0.107 0.000 1.223 9 N HN -0.148 8.231 8.380 0.107 0.065 0.515 10 F N 1.577 121.522 119.950 -0.009 0.000 2.630 10 F HA 0.279 4.780 4.527 -0.043 0.000 0.325 10 F C -2.045 173.725 175.800 -0.050 0.000 1.184 10 F CA 0.452 58.436 58.000 -0.027 0.000 1.011 10 F CB 3.453 42.452 39.000 -0.001 0.000 1.268 10 F HN -0.377 8.022 8.300 0.164 0.000 0.480 11 N N 7.201 125.537 118.700 -0.607 0.000 2.479 11 N HA 0.190 4.682 4.740 -0.413 0.000 0.285 11 N C 0.555 175.289 175.510 -1.293 0.000 1.075 11 N CA -0.600 52.043 53.050 -0.678 0.000 0.967 11 N CB 1.776 39.992 38.487 -0.450 0.000 1.137 11 N HN 0.088 8.073 8.380 -0.659 0.000 0.472 12 V N 0.333 119.809 119.914 -0.729 0.000 2.427 12 V HA -0.329 3.488 4.120 -0.505 0.000 0.248 12 V C 1.042 176.966 176.094 -0.283 0.000 1.051 12 V CA 2.707 64.762 62.300 -0.409 0.000 1.048 12 V CB 0.091 31.893 31.823 -0.034 0.000 0.666 12 V HN 0.427 8.370 8.190 -0.411 0.000 0.456 13 E N 0.068 120.118 120.200 -0.251 0.000 2.130 13 E HA -0.347 3.927 4.350 -0.126 0.000 0.196 13 E C 2.081 178.586 176.600 -0.158 0.000 0.998 13 E CA 3.268 59.564 56.400 -0.173 0.000 0.806 13 E CB -0.681 28.926 29.700 -0.156 0.000 0.738 13 E HN 0.331 8.534 8.360 -0.261 0.000 0.459 14 K N -3.199 117.048 120.400 -0.256 0.000 2.097 14 K HA -0.227 4.020 4.320 -0.122 0.000 0.206 14 K C 1.025 177.644 176.600 0.032 0.000 1.049 14 K CA 2.606 58.766 56.287 -0.211 0.000 0.933 14 K CB -0.543 31.609 32.500 -0.580 0.000 0.717 14 K HN 0.051 8.048 8.250 -0.375 0.029 0.442 15 I N -7.945 112.662 120.570 0.063 0.000 3.609 15 I HA -0.065 4.458 4.170 0.590 0.000 0.305 15 I C -1.583 174.743 176.117 0.348 0.000 1.239 15 I CA -0.614 60.866 61.300 0.301 0.000 1.191 15 I CB -1.473 36.643 38.000 0.193 0.000 1.020 15 I HN -0.844 7.288 8.210 -0.129 0.000 0.471 16 N N 0.743 119.578 118.700 0.224 0.000 2.437 16 N HA 0.345 5.361 4.740 0.152 -0.185 0.259 16 N C -0.059 175.521 175.510 0.117 0.000 0.983 16 N CA -1.031 52.103 53.050 0.141 0.000 0.937 16 N CB 1.670 40.158 38.487 0.003 0.000 1.122 16 N HN -0.894 7.437 8.380 0.132 0.128 0.499 17 G N 6.629 115.497 108.800 0.113 0.000 2.347 17 G HA2 -0.055 3.883 3.960 -0.037 0.000 0.224 17 G HA3 -0.055 3.815 3.960 -0.150 0.000 0.224 17 G C -3.052 171.746 174.900 -0.170 0.000 1.318 17 G CA 0.175 45.234 45.100 -0.068 0.000 1.016 17 G HN -0.080 8.340 8.290 0.216 0.000 0.469 18 E N 2.122 122.100 120.200 -0.371 0.000 2.324 18 E HA -0.075 4.092 4.350 -0.305 0.000 0.271 18 E C -1.063 175.096 176.600 -0.736 0.000 1.028 18 E CA -0.161 55.968 56.400 -0.452 0.000 0.890 18 E CB 0.126 29.597 29.700 -0.381 0.000 1.004 18 E HN 0.210 8.356 8.360 -0.356 0.000 0.431 19 W N 3.594 124.663 121.300 -0.385 0.000 3.274 19 W HA 0.292 5.022 4.660 -0.168 -0.172 0.327 19 W C -1.028 175.332 176.519 -0.264 0.000 1.172 19 W CA -0.589 56.596 57.345 -0.266 0.000 1.217 19 W CB 3.699 33.047 29.460 -0.188 0.000 1.376 19 W HN -0.356 7.626 8.180 -0.331 0.000 0.507 20 H N 1.017 120.298 119.070 0.352 0.000 2.679 20 H HA 0.505 5.430 4.556 0.218 -0.237 0.360 20 H C 0.296 175.811 175.328 0.312 0.000 1.105 20 H CA -1.647 54.557 56.048 0.259 0.000 1.196 20 H CB 4.582 34.450 29.762 0.176 0.000 1.636 20 H HN 0.454 9.022 8.280 0.482 0.000 0.531 21 T N 7.248 122.027 114.554 0.374 0.000 2.817 21 T HA -0.164 4.164 4.350 -0.038 0.000 0.295 21 T C -0.521 174.140 174.700 -0.064 0.000 0.958 21 T CA 2.452 64.588 62.100 0.059 0.000 1.157 21 T CB 0.016 68.816 68.868 -0.115 0.000 0.898 21 T HN 0.610 9.153 8.240 0.411 -0.056 0.536 22 I N 5.151 125.605 120.570 -0.194 0.000 2.900 22 I HA 0.100 4.231 4.170 -0.064 0.000 0.251 22 I C -1.004 174.945 176.117 -0.279 0.000 1.102 22 I CA -0.532 60.668 61.300 -0.166 0.000 1.457 22 I CB 1.580 39.503 38.000 -0.128 0.000 1.285 22 I HN 0.443 8.438 8.210 -0.359 0.000 0.459 23 I N -3.881 116.400 120.570 -0.481 0.000 2.582 23 I HA 0.123 4.193 4.170 -0.300 -0.080 0.292 23 I C -2.436 173.385 176.117 -0.493 0.000 1.066 23 I CA -0.838 60.168 61.300 -0.491 0.000 1.053 23 I CB 4.021 41.635 38.000 -0.644 0.000 1.241 23 I HN -0.622 7.232 8.210 -0.594 0.000 0.421 24 L N 6.497 127.572 121.223 -0.247 0.000 2.406 24 L HA 0.404 4.666 4.340 -0.131 0.000 0.270 24 L C -2.782 174.097 176.870 0.014 0.000 0.982 24 L CA -0.681 54.086 54.840 -0.122 0.000 0.843 24 L CB 3.550 45.534 42.059 -0.125 0.000 1.225 24 L HN -0.211 7.908 8.230 -0.185 0.000 0.412 25 A N 5.487 128.376 122.820 0.116 0.000 2.319 25 A HA 0.548 4.927 4.320 0.100 0.000 0.310 25 A C -2.285 175.361 177.584 0.103 0.000 1.152 25 A CA -1.504 50.619 52.037 0.143 0.000 0.783 25 A CB 2.612 21.771 19.000 0.266 0.000 1.184 25 A HN -0.073 8.166 8.150 0.148 0.000 0.474 26 S N 2.609 118.344 115.700 0.058 0.000 2.475 26 S HA 0.312 4.830 4.470 0.080 0.000 0.298 26 S C 0.527 175.147 174.600 0.034 0.000 1.119 26 S CA -2.187 56.037 58.200 0.040 0.000 1.085 26 S CB 1.327 64.502 63.200 -0.041 0.000 1.028 26 S HN 0.484 8.821 8.310 0.046 0.000 0.489 27 D N 9.627 130.070 120.400 0.071 0.000 2.149 27 D HA -0.211 4.457 4.640 0.047 0.000 0.198 27 D C 1.362 177.667 176.300 0.008 0.000 0.990 27 D CA 2.880 56.915 54.000 0.059 0.000 0.839 27 D CB 0.197 41.060 40.800 0.106 0.000 0.948 27 D HN 0.263 8.707 8.370 0.122 0.000 0.460 28 K N -2.223 118.139 120.400 -0.063 0.000 2.063 28 K HA -0.159 4.110 4.320 -0.085 0.000 0.208 28 K C 0.580 177.121 176.600 -0.099 0.000 1.048 28 K CA 1.196 57.399 56.287 -0.139 0.000 0.928 28 K CB 0.318 32.599 32.500 -0.365 0.000 0.713 28 K HN -0.575 7.632 8.250 -0.072 0.000 0.442 29 R N -2.323 118.126 120.500 -0.085 0.000 3.422 29 R HA -0.336 3.979 4.340 -0.041 0.000 0.267 29 R C -1.062 175.201 176.300 -0.062 0.000 1.074 29 R CA 1.081 57.149 56.100 -0.053 0.000 0.718 29 R CB -1.883 28.403 30.300 -0.025 0.000 1.157 29 R HN -0.008 8.208 8.270 -0.090 0.000 0.440 30 E N -6.236 113.906 120.200 -0.096 0.000 2.661 30 E HA 0.127 4.638 4.350 -0.044 -0.187 0.202 30 E C 0.410 176.971 176.600 -0.066 0.000 0.911 30 E CA -0.521 55.833 56.400 -0.076 0.000 1.581 30 E CB 1.525 31.175 29.700 -0.083 0.000 1.667 30 E HN 0.029 8.259 8.360 -0.149 0.041 0.911 31 K N 1.058 121.393 120.400 -0.110 0.000 2.032 31 K HA -0.219 4.111 4.320 0.016 0.000 0.209 31 K C 2.363 179.005 176.600 0.071 0.000 1.048 31 K CA 2.105 58.386 56.287 -0.011 0.000 0.927 31 K CB -0.649 31.825 32.500 -0.043 0.000 0.712 31 K HN 0.460 8.586 8.250 -0.206 0.000 0.441 32 I N -10.380 110.217 120.570 0.044 0.000 3.176 32 I HA -0.052 4.351 4.170 0.087 -0.180 0.275 32 I C -0.153 175.990 176.117 0.044 0.000 1.298 32 I CA 0.700 62.033 61.300 0.055 0.000 1.445 32 I CB -0.402 37.621 38.000 0.037 0.000 1.075 32 I HN -0.387 7.820 8.210 -0.005 0.000 0.482 33 E N -0.034 120.184 120.200 0.029 0.000 2.622 33 E HA -0.018 4.352 4.350 0.034 0.000 0.255 33 E C -1.051 175.573 176.600 0.041 0.000 1.313 33 E CA -0.956 55.462 56.400 0.029 0.000 1.011 33 E CB 0.760 30.468 29.700 0.012 0.000 1.173 33 E HN -0.795 7.417 8.360 0.015 0.157 0.601 34 D N -0.095 120.328 120.400 0.038 0.000 2.472 34 D HA -0.194 4.479 4.640 0.055 0.000 0.248 34 D C 0.142 176.461 176.300 0.032 0.000 1.174 34 D CA 1.975 55.999 54.000 0.040 0.000 0.883 34 D CB 0.145 40.965 40.800 0.033 0.000 1.149 34 D HN -0.037 8.352 8.370 0.031 0.000 0.488 35 N N 2.451 121.173 118.700 0.037 0.000 2.738 35 N HA -0.351 4.409 4.740 0.033 0.000 0.249 35 N C -1.732 173.790 175.510 0.020 0.000 1.047 35 N CA 1.054 54.120 53.050 0.027 0.000 0.707 35 N CB -0.204 38.295 38.487 0.019 0.000 0.937 35 N HN 0.273 8.683 8.380 0.050 0.000 0.545 36 G N -2.101 106.715 108.800 0.028 0.000 2.537 36 G HA2 0.340 4.303 3.960 0.005 0.000 0.308 36 G HA3 0.340 4.431 3.960 0.026 -0.116 0.308 36 G C -0.950 173.963 174.900 0.023 0.000 1.237 36 G CA -1.104 44.008 45.100 0.021 0.000 0.968 36 G HN -0.654 7.661 8.290 0.042 0.000 0.481 37 N N -0.762 117.938 118.700 -0.000 0.000 2.120 37 N HA -0.228 4.468 4.740 -0.074 0.000 0.188 37 N C -0.010 175.410 175.510 -0.149 0.000 1.024 37 N CA 2.387 55.381 53.050 -0.095 0.000 0.852 37 N CB 0.300 38.652 38.487 -0.226 0.000 1.003 37 N HN 0.432 8.813 8.380 0.001 0.000 0.424 38 F N -1.963 118.015 119.950 0.047 0.000 2.987 38 F HA 0.145 4.694 4.527 0.036 0.000 0.302 38 F C -1.306 174.499 175.800 0.009 0.000 1.221 38 F CA -1.189 56.834 58.000 0.039 0.000 1.307 38 F CB -0.099 38.939 39.000 0.063 0.000 1.108 38 F HN -0.747 7.696 8.300 0.239 0.000 0.521 39 R N 3.291 123.867 120.500 0.126 0.000 2.755 39 R HA 0.183 4.566 4.340 0.073 0.000 0.268 39 R C -2.035 174.348 176.300 0.139 0.000 1.295 39 R CA -0.725 55.439 56.100 0.108 0.000 1.379 39 R CB -0.956 29.413 30.300 0.115 0.000 1.170 39 R HN -0.521 7.724 8.270 0.091 0.080 0.584 40 L N 2.921 124.205 121.223 0.102 0.000 2.376 40 L HA 0.331 5.000 4.340 0.295 -0.152 0.275 40 L C -1.503 175.564 176.870 0.328 0.000 0.987 40 L CA -1.308 53.654 54.840 0.204 0.000 0.828 40 L CB 3.200 45.227 42.059 -0.052 0.000 1.249 40 L HN -0.354 7.912 8.230 0.059 0.000 0.409 41 F N 2.984 123.168 119.950 0.391 0.000 2.411 41 F HA 0.063 4.793 4.527 0.338 0.000 0.355 41 F C -0.782 175.241 175.800 0.372 0.000 1.117 41 F CA -0.212 57.998 58.000 0.350 0.000 1.139 41 F CB 1.220 40.345 39.000 0.207 0.000 1.120 41 F HN 0.044 8.759 8.300 0.692 0.000 0.493 42 L N 4.139 125.573 121.223 0.352 0.000 2.416 42 L HA -0.074 4.046 4.340 -0.367 0.000 0.272 42 L C -0.280 176.639 176.870 0.082 0.000 1.161 42 L CA 0.389 55.189 54.840 -0.066 0.000 0.845 42 L CB 1.361 43.234 42.059 -0.311 0.000 1.119 42 L HN 0.203 8.728 8.230 0.383 -0.065 0.464 43 E N 6.143 126.335 120.200 -0.014 0.000 2.134 43 E HA 0.111 4.485 4.350 0.040 0.000 0.194 43 E C -0.453 176.102 176.600 -0.074 0.000 0.937 43 E CA 1.039 57.441 56.400 0.005 0.000 0.874 43 E CB 2.853 32.596 29.700 0.072 0.000 0.853 43 E HN 0.313 8.594 8.360 -0.132 0.000 0.471 44 Q N -5.839 113.922 119.800 -0.066 0.000 2.462 44 Q HA 0.563 5.007 4.340 0.017 -0.094 0.285 44 Q C -1.907 174.090 176.000 -0.005 0.000 1.035 44 Q CA -1.627 54.171 55.803 -0.009 0.000 0.799 44 Q CB 4.161 32.904 28.738 0.008 0.000 1.452 44 Q HN -0.449 7.766 8.270 -0.092 0.000 0.404 45 I N 0.510 121.156 120.570 0.128 0.000 2.306 45 I HA 0.179 4.430 4.170 -0.067 -0.121 0.288 45 I C -1.389 174.788 176.117 0.100 0.000 1.036 45 I CA -0.713 60.607 61.300 0.034 0.000 1.221 45 I CB 0.740 38.689 38.000 -0.086 0.000 1.385 45 I HN 0.033 8.422 8.210 0.298 0.000 0.472 46 H N 9.895 128.950 119.070 -0.025 0.000 2.846 46 H HA 0.329 5.018 4.556 0.000 -0.133 0.278 46 H C -0.967 174.348 175.328 -0.022 0.000 1.117 46 H CA -1.236 54.803 56.048 -0.015 0.000 1.406 46 H CB 0.605 30.355 29.762 -0.019 0.000 1.445 46 H HN 0.535 8.885 8.280 0.116 0.000 0.469 47 V N 9.009 128.790 119.914 -0.221 0.000 2.427 47 V HA -0.151 3.912 4.120 -0.094 0.000 0.268 47 V C -0.813 175.145 176.094 -0.226 0.000 1.046 47 V CA 0.957 63.162 62.300 -0.158 0.000 0.970 47 V CB 0.017 31.782 31.823 -0.096 0.000 1.001 47 V HN -0.238 8.137 8.190 -0.211 -0.311 0.476 48 L N 8.381 129.539 121.223 -0.109 0.000 2.329 48 L HA 0.324 4.610 4.340 -0.091 0.000 0.279 48 L C -0.617 176.253 176.870 0.001 0.000 1.014 48 L CA -1.492 53.315 54.840 -0.056 0.000 0.814 48 L CB 2.370 44.434 42.059 0.008 0.000 1.257 48 L HN -0.202 7.993 8.230 -0.059 0.000 0.424 49 E N 4.843 125.044 120.200 0.001 0.000 1.775 49 E HA -0.131 4.248 4.350 0.050 0.000 0.266 49 E C -0.387 176.237 176.600 0.041 0.000 1.191 49 E CA 1.202 57.618 56.400 0.026 0.000 1.048 49 E CB -1.124 28.577 29.700 0.001 0.000 1.081 49 E HN 0.465 8.813 8.360 -0.020 0.000 0.434 50 K N 3.161 123.606 120.400 0.074 0.000 1.787 50 K HA -0.074 4.284 4.320 0.064 0.000 0.147 50 K C -2.245 174.423 176.600 0.114 0.000 2.588 50 K CA 0.955 57.286 56.287 0.073 0.000 1.184 50 K CB 0.756 33.286 32.500 0.050 0.000 2.861 50 K HN 0.037 8.319 8.250 0.104 0.031 0.341 51 S N -1.232 114.529 115.700 0.101 0.000 2.548 51 S HA 0.350 5.055 4.470 0.140 -0.150 0.276 51 S C -2.234 172.365 174.600 -0.001 0.000 1.129 51 S CA -1.200 57.051 58.200 0.085 0.000 0.931 51 S CB 2.101 65.341 63.200 0.066 0.000 1.068 51 S HN -0.533 7.716 8.310 0.075 0.106 0.480 52 L N 7.505 128.620 121.223 -0.180 0.000 2.342 52 L HA 0.097 4.330 4.340 -0.179 0.000 0.285 52 L C -1.495 175.321 176.870 -0.090 0.000 1.095 52 L CA -0.246 54.429 54.840 -0.275 0.000 0.843 52 L CB 0.994 42.612 42.059 -0.734 0.000 1.201 52 L HN 0.516 8.637 8.230 -0.181 0.000 0.445 53 V N 8.890 128.801 119.914 -0.005 0.000 2.299 53 V HA 0.038 4.342 4.120 0.032 -0.165 0.255 53 V C -1.237 174.859 176.094 0.003 0.000 1.100 53 V CA -0.895 61.432 62.300 0.045 0.000 0.938 53 V CB -1.291 30.613 31.823 0.136 0.000 1.139 53 V HN 0.526 8.719 8.190 0.005 0.000 0.490 54 L N 8.837 130.040 121.223 -0.034 0.000 2.401 54 L HA 0.057 4.272 4.340 -0.208 0.000 0.283 54 L C -0.710 176.125 176.870 -0.058 0.000 1.151 54 L CA -0.298 54.470 54.840 -0.119 0.000 0.942 54 L CB -0.674 41.321 42.059 -0.107 0.000 1.283 54 L HN 0.390 8.619 8.230 -0.001 0.000 0.442 55 K N 3.946 124.286 120.400 -0.100 0.000 2.171 55 K HA 0.069 4.512 4.320 0.015 -0.114 0.274 55 K C -0.612 175.955 176.600 -0.054 0.000 1.110 55 K CA 0.082 56.349 56.287 -0.035 0.000 0.952 55 K CB -0.975 31.509 32.500 -0.026 0.000 1.309 55 K HN -0.030 8.152 8.250 -0.112 0.000 0.414 56 F N 2.662 122.605 119.950 -0.011 0.000 2.181 56 F HA -0.043 4.544 4.527 0.100 0.000 0.285 56 F C 0.044 175.933 175.800 0.149 0.000 1.134 56 F CA 0.901 58.934 58.000 0.055 0.000 1.139 56 F CB 2.184 41.174 39.000 -0.017 0.000 1.614 56 F HN -0.045 8.400 8.300 0.241 0.000 0.519 57 H N -1.812 117.449 119.070 0.318 0.000 3.086 57 H HA 0.485 5.284 4.556 0.137 -0.161 0.353 57 H C -1.756 173.699 175.328 0.212 0.000 1.134 57 H CA 0.030 56.205 56.048 0.211 0.000 1.248 57 H CB 3.417 33.305 29.762 0.210 0.000 1.878 57 H HN 0.041 8.687 8.280 0.610 0.000 0.527 58 T N 5.213 119.758 114.554 -0.016 0.000 2.876 58 T HA 0.425 4.896 4.350 0.201 0.000 0.289 58 T C -1.933 172.729 174.700 -0.062 0.000 1.014 58 T CA -2.159 59.967 62.100 0.044 0.000 0.986 58 T CB 2.451 71.324 68.868 0.009 0.000 1.021 58 T HN 0.344 8.347 8.240 -0.394 0.000 0.458 59 V N 6.755 126.708 119.914 0.064 0.000 2.333 59 V HA 0.156 4.431 4.120 0.002 -0.154 0.274 59 V C -0.404 175.698 176.094 0.014 0.000 1.028 59 V CA -0.282 62.041 62.300 0.037 0.000 0.851 59 V CB 0.363 32.224 31.823 0.064 0.000 1.000 59 V HN 0.423 8.687 8.190 0.124 0.000 0.456 60 R N 9.400 129.893 120.500 -0.012 0.000 3.570 60 R HA 0.085 4.424 4.340 -0.001 0.000 0.233 60 R C -0.596 175.703 176.300 -0.002 0.000 1.492 60 R CA -0.948 55.146 56.100 -0.010 0.000 1.504 60 R CB -0.806 29.477 30.300 -0.027 0.000 1.314 60 R HN 0.447 8.700 8.270 -0.028 0.000 0.687 61 D N 6.997 127.400 120.400 0.006 0.000 2.927 61 D HA -0.232 4.413 4.640 0.008 0.000 0.236 61 D C -0.476 175.826 176.300 0.004 0.000 1.163 61 D CA 1.225 55.229 54.000 0.006 0.000 0.801 61 D CB -1.360 39.442 40.800 0.004 0.000 0.975 61 D HN 0.182 8.558 8.370 0.011 0.000 0.413 62 E N -9.904 110.301 120.200 0.007 0.000 4.005 62 E HA -0.542 3.813 4.350 0.008 0.000 0.349 62 E C -1.286 175.321 176.600 0.012 0.000 0.635 62 E CA 2.064 58.468 56.400 0.007 0.000 1.238 62 E CB -1.174 28.528 29.700 0.003 0.000 1.698 62 E HN 0.302 8.667 8.360 0.009 0.000 0.418 63 E N 1.161 121.365 120.200 0.006 0.000 2.130 63 E HA 0.117 4.472 4.350 0.009 0.000 0.284 63 E C -1.408 175.188 176.600 -0.006 0.000 1.018 63 E CA -1.118 55.283 56.400 0.001 0.000 0.817 63 E CB 0.804 30.498 29.700 -0.009 0.000 1.078 63 E HN -0.515 7.639 8.360 0.002 0.207 0.396 64 c N 7.560 126.176 118.600 0.027 0.000 2.322 64 c HA 0.167 4.789 4.570 0.088 0.000 0.343 64 c C -0.429 173.604 174.090 -0.095 0.000 1.190 64 c CA -0.134 56.236 56.329 0.068 0.000 1.704 64 c CB -2.050 40.596 42.510 0.226 0.000 2.293 64 c HN 0.778 9.029 8.230 0.036 0.000 0.523 65 S N 5.491 120.940 115.700 -0.419 0.000 2.548 65 S HA 0.317 4.695 4.470 -0.153 0.000 0.286 65 S C -1.526 172.797 174.600 -0.462 0.000 1.098 65 S CA -0.455 57.559 58.200 -0.311 0.000 0.930 65 S CB 3.600 66.696 63.200 -0.173 0.000 1.070 65 S HN -0.010 7.937 8.310 -0.605 0.000 0.480 66 E N 3.407 123.510 120.200 -0.161 0.000 2.231 66 E HA 0.241 4.748 4.350 0.011 -0.150 0.277 66 E C -0.826 175.752 176.600 -0.037 0.000 0.999 66 E CA -0.961 55.421 56.400 -0.031 0.000 0.827 66 E CB 1.383 31.115 29.700 0.053 0.000 1.101 66 E HN 0.301 8.605 8.360 -0.093 0.000 0.393 67 L N 4.757 125.983 121.223 0.005 0.000 2.318 67 L HA 0.354 4.649 4.340 -0.075 0.000 0.277 67 L C -1.461 175.392 176.870 -0.028 0.000 1.008 67 L CA -1.129 53.682 54.840 -0.048 0.000 0.846 67 L CB 1.637 43.635 42.059 -0.103 0.000 1.220 67 L HN 0.011 8.148 8.230 0.080 0.141 0.423 68 S N 6.308 121.979 115.700 -0.049 0.000 2.448 68 S HA 0.092 4.558 4.470 -0.006 0.000 0.279 68 S C -0.261 174.312 174.600 -0.046 0.000 1.195 68 S CA -0.187 57.994 58.200 -0.030 0.000 1.051 68 S CB 0.348 63.528 63.200 -0.034 0.000 0.948 68 S HN 0.526 8.802 8.310 -0.057 0.000 0.493 69 M N 9.910 129.507 119.600 -0.004 0.000 2.208 69 M HA 0.185 4.646 4.480 -0.033 0.000 0.352 69 M C -1.622 174.704 176.300 0.044 0.000 1.137 69 M CA -0.539 54.765 55.300 0.007 0.000 1.091 69 M CB 0.869 33.498 32.600 0.048 0.000 1.309 69 M HN 0.245 8.453 8.290 0.033 0.102 0.408 70 V N 5.739 125.678 119.914 0.040 0.000 2.352 70 V HA -0.076 4.071 4.120 0.045 0.000 0.253 70 V C -1.412 174.722 176.094 0.067 0.000 1.083 70 V CA -0.129 62.200 62.300 0.048 0.000 0.993 70 V CB -1.062 30.785 31.823 0.040 0.000 1.111 70 V HN 0.426 8.632 8.190 0.027 0.000 0.490 71 A N 8.986 131.851 122.820 0.075 0.000 2.444 71 A HA 0.387 4.922 4.320 0.088 -0.162 0.332 71 A C -1.248 176.387 177.584 0.085 0.000 1.430 71 A CA -1.944 50.149 52.037 0.094 0.000 0.975 71 A CB 1.120 20.259 19.000 0.232 0.000 1.147 71 A HN 0.409 8.593 8.150 0.057 0.000 0.524 72 D N 6.242 126.689 120.400 0.078 0.000 2.339 72 D HA 0.034 4.888 4.640 0.124 -0.140 0.245 72 D C 0.045 176.411 176.300 0.109 0.000 1.115 72 D CA 0.648 54.707 54.000 0.099 0.000 0.917 72 D CB 2.209 43.045 40.800 0.059 0.000 1.192 72 D HN -0.281 8.119 8.370 0.050 0.000 0.428 73 K N 2.542 123.002 120.400 0.101 0.000 2.294 73 K HA 0.010 4.229 4.320 -0.168 0.000 0.288 73 K C 0.289 176.842 176.600 -0.078 0.000 1.072 73 K CA 0.842 57.102 56.287 -0.045 0.000 0.960 73 K CB -0.682 31.790 32.500 -0.047 0.000 1.043 73 K HN -0.112 8.209 8.250 0.119 0.000 0.455 74 T N 5.750 120.231 114.554 -0.122 0.000 2.814 74 T HA -0.084 4.247 4.350 -0.033 0.000 0.254 74 T C 0.900 175.548 174.700 -0.087 0.000 1.037 74 T CA 1.695 63.748 62.100 -0.078 0.000 1.143 74 T CB 0.472 69.302 68.868 -0.063 0.000 0.866 74 T HN -0.033 8.097 8.240 -0.182 0.000 0.431 75 E N 1.264 121.380 120.200 -0.140 0.000 2.795 75 E HA 0.256 4.554 4.350 -0.087 0.000 0.226 75 E C -1.882 174.614 176.600 -0.175 0.000 1.088 75 E CA -0.752 55.575 56.400 -0.122 0.000 0.812 75 E CB 0.196 29.839 29.700 -0.095 0.000 1.328 75 E HN -0.556 7.682 8.360 -0.204 0.000 0.410 76 K N 0.618 120.923 120.400 -0.159 0.000 1.399 76 K HA -0.325 3.924 4.320 -0.119 0.000 0.763 76 K C -1.374 175.046 176.600 -0.300 0.000 2.532 76 K CA 0.583 56.771 56.287 -0.166 0.000 1.659 76 K CB 0.177 32.609 32.500 -0.113 0.000 2.789 76 K HN 0.110 8.285 8.250 -0.125 0.000 0.162 77 A N 1.893 124.583 122.820 -0.217 0.000 2.535 77 A HA -0.111 3.951 4.320 -0.430 0.000 0.290 77 A C -0.729 176.672 177.584 -0.304 0.000 1.270 77 A CA 0.997 52.887 52.037 -0.244 0.000 0.937 77 A CB -0.454 18.573 19.000 0.045 0.000 1.096 77 A HN 0.491 8.572 8.150 -0.114 0.000 0.534 78 G N 3.640 111.991 108.800 -0.749 0.000 4.399 78 G HA2 -0.204 3.599 3.960 -0.260 0.000 0.158 78 G HA3 -0.204 3.563 3.960 -0.322 0.000 0.158 78 G C -1.758 172.826 174.900 -0.528 0.000 1.911 78 G CA 0.728 45.554 45.100 -0.457 0.000 0.926 78 G HN -0.259 7.128 8.290 -1.505 0.000 0.292 79 E N 6.105 125.999 120.200 -0.510 0.000 2.052 79 E HA 0.350 4.671 4.350 -0.346 -0.179 0.283 79 E C -1.454 174.796 176.600 -0.583 0.000 1.071 79 E CA -1.536 54.608 56.400 -0.427 0.000 0.851 79 E CB -0.355 29.194 29.700 -0.252 0.000 1.066 79 E HN -0.304 7.774 8.360 -0.470 0.000 0.396 80 Y N 6.767 126.687 120.300 -0.633 0.000 2.393 80 Y HA 0.444 4.898 4.550 -0.399 -0.144 0.341 80 Y C -0.905 174.564 175.900 -0.718 0.000 0.988 80 Y CA -1.566 56.123 58.100 -0.685 0.000 1.078 80 Y CB 3.514 41.445 38.460 -0.882 0.000 1.203 80 Y HN 0.336 8.212 8.280 -0.672 0.000 0.453 81 S N 1.521 117.044 115.700 -0.295 0.000 2.437 81 S HA 0.592 5.024 4.470 -0.436 -0.224 0.305 81 S C -1.926 172.550 174.600 -0.206 0.000 1.109 81 S CA -1.934 56.028 58.200 -0.396 0.000 1.099 81 S CB 1.521 64.329 63.200 -0.653 0.000 1.004 81 S HN 0.271 8.479 8.310 -0.171 0.000 0.475 82 V N 6.352 126.206 119.914 -0.101 0.000 2.540 82 V HA 0.373 4.504 4.120 0.019 0.000 0.302 82 V C -1.563 174.555 176.094 0.039 0.000 1.035 82 V CA -2.607 59.714 62.300 0.034 0.000 0.873 82 V CB 3.621 35.545 31.823 0.168 0.000 0.992 82 V HN -0.043 8.078 8.190 -0.116 0.000 0.428 83 T N 12.164 126.779 114.554 0.102 0.000 2.855 83 T HA 0.035 4.639 4.350 0.206 -0.130 0.290 83 T C -1.361 173.483 174.700 0.241 0.000 0.941 83 T CA 0.695 62.907 62.100 0.187 0.000 1.030 83 T CB -0.672 68.323 68.868 0.211 0.000 0.935 83 T HN 0.285 8.581 8.240 0.093 0.000 0.564 84 Y N 8.176 128.538 120.300 0.104 0.000 2.301 84 Y HA 0.038 4.612 4.550 0.041 0.000 0.325 84 Y C -1.926 174.063 175.900 0.148 0.000 1.103 84 Y CA 0.219 58.363 58.100 0.073 0.000 1.182 84 Y CB 1.742 40.210 38.460 0.014 0.000 1.139 84 Y HN -0.427 8.137 8.280 0.254 -0.132 0.443 85 D N 1.508 121.757 120.400 -0.252 0.000 2.945 85 D HA -0.299 4.277 4.640 -0.106 0.000 0.225 85 D C -0.777 175.570 176.300 0.078 0.000 1.158 85 D CA 0.959 54.897 54.000 -0.104 0.000 0.805 85 D CB -0.113 40.626 40.800 -0.102 0.000 1.098 85 D HN 0.190 8.439 8.370 -0.202 0.000 0.426 86 G N -3.323 105.536 108.800 0.098 0.000 2.174 86 G HA2 -0.180 3.848 3.960 0.112 0.000 0.070 86 G HA3 -0.180 3.934 3.960 0.107 -0.090 0.070 86 G C -2.699 172.344 174.900 0.239 0.000 1.120 86 G CA -0.207 44.972 45.100 0.132 0.000 1.194 86 G HN -0.483 7.824 8.290 0.092 0.038 0.435 87 F N 2.989 122.945 119.950 0.010 0.000 3.051 87 F HA 0.213 4.773 4.527 0.054 0.000 0.363 87 F C -2.731 173.071 175.800 0.004 0.000 1.257 87 F CA -0.327 57.685 58.000 0.020 0.000 1.126 87 F CB 2.327 41.328 39.000 0.002 0.000 1.476 87 F HN -0.415 7.982 8.300 0.162 0.000 0.576 88 N N 8.946 127.568 118.700 -0.131 0.000 2.645 88 N HA 0.330 5.149 4.740 -0.079 -0.126 0.233 88 N C -0.450 175.012 175.510 -0.080 0.000 1.058 88 N CA -0.965 52.059 53.050 -0.043 0.000 0.942 88 N CB -0.102 38.463 38.487 0.130 0.000 1.210 88 N HN 0.577 8.897 8.380 -0.099 0.000 0.512 89 T N 1.216 115.690 114.554 -0.133 0.000 2.794 89 T HA 0.452 4.801 4.350 -0.273 -0.163 0.304 89 T C -0.846 173.815 174.700 -0.065 0.000 0.973 89 T CA -1.256 60.746 62.100 -0.163 0.000 0.972 89 T CB -0.131 68.668 68.868 -0.116 0.000 0.952 89 T HN -0.029 8.143 8.240 -0.113 0.000 0.509 90 F N 4.698 124.597 119.950 -0.086 0.000 2.482 90 F HA 0.920 5.502 4.527 -0.134 -0.135 0.331 90 F C -1.788 174.019 175.800 0.012 0.000 1.115 90 F CA -2.821 55.143 58.000 -0.060 0.000 0.955 90 F CB 2.426 41.404 39.000 -0.036 0.000 1.136 90 F HN 0.454 8.524 8.300 -0.383 0.000 0.452 91 T N -1.231 113.411 114.554 0.148 0.000 2.925 91 T HA 0.759 5.370 4.350 0.051 -0.231 0.285 91 T C -0.256 174.575 174.700 0.219 0.000 1.021 91 T CA -2.615 59.556 62.100 0.119 0.000 1.042 91 T CB 2.633 71.533 68.868 0.053 0.000 1.037 91 T HN 0.216 8.552 8.240 0.160 0.000 0.481 92 I N 1.890 122.548 120.570 0.147 0.000 2.361 92 I HA 0.582 4.860 4.170 0.179 0.000 0.282 92 I C -1.444 174.703 176.117 0.050 0.000 1.075 92 I CA -3.222 58.150 61.300 0.120 0.000 1.205 92 I CB 0.120 38.171 38.000 0.084 0.000 1.406 92 I HN -0.059 8.192 8.210 0.068 0.000 0.481 93 P HA 0.010 4.455 4.420 0.042 0.000 0.215 93 P C -0.188 177.169 177.300 0.095 0.000 1.157 93 P CA 1.679 64.835 63.100 0.092 0.000 0.856 93 P CB 0.491 32.280 31.700 0.147 0.000 0.786 94 K N -1.652 118.841 120.400 0.156 0.000 2.540 94 K HA 0.413 4.832 4.320 0.166 0.000 0.218 94 K C -2.043 174.691 176.600 0.223 0.000 1.017 94 K CA -1.130 55.282 56.287 0.209 0.000 1.029 94 K CB 0.031 32.700 32.500 0.282 0.000 1.348 94 K HN -0.683 7.677 8.250 0.182 0.000 0.508 95 T N 4.156 118.790 114.554 0.133 0.000 2.770 95 T HA 0.321 4.713 4.350 0.070 0.000 0.297 95 T C -1.073 173.644 174.700 0.029 0.000 0.997 95 T CA -1.657 60.505 62.100 0.103 0.000 0.949 95 T CB 0.899 69.856 68.868 0.147 0.000 0.941 95 T HN 0.122 8.436 8.240 0.124 0.000 0.457 96 D N 10.106 130.314 120.400 -0.319 0.000 2.333 96 D HA 0.146 4.613 4.640 -0.665 -0.226 0.208 96 D C 0.242 176.162 176.300 -0.634 0.000 0.984 96 D CA 0.125 53.720 54.000 -0.675 0.000 0.873 96 D CB 1.043 40.989 40.800 -1.424 0.000 0.935 96 D HN 0.287 8.473 8.370 -0.306 0.000 0.521 97 Y N -7.961 112.453 120.300 0.190 0.000 3.721 97 Y HA -0.473 4.456 4.550 0.631 0.000 0.218 97 Y C -1.630 174.328 175.900 0.096 0.000 1.188 97 Y CA 0.196 58.468 58.100 0.287 0.000 1.607 97 Y CB -3.320 35.260 38.460 0.199 0.000 1.496 97 Y HN -0.380 8.084 8.280 0.306 0.000 0.626 98 D N -2.844 117.548 120.400 -0.013 0.000 1.825 98 D HA 0.001 4.591 4.640 -0.084 0.000 0.468 98 D C 0.014 176.273 176.300 -0.068 0.000 1.150 98 D CA 1.207 55.154 54.000 -0.089 0.000 1.197 98 D CB 1.143 41.864 40.800 -0.132 0.000 2.044 98 D HN 0.121 8.465 8.370 0.040 0.050 0.452 99 N N -1.697 116.984 118.700 -0.033 0.000 2.513 99 N HA 0.062 4.856 4.740 0.090 0.000 0.196 99 N C -1.505 174.181 175.510 0.293 0.000 1.041 99 N CA 1.761 54.882 53.050 0.118 0.000 0.916 99 N CB 3.006 41.626 38.487 0.220 0.000 1.172 99 N HN -0.393 8.117 8.380 -0.142 -0.215 0.444 100 F N -5.669 114.435 119.950 0.257 0.000 2.640 100 F HA 0.917 5.819 4.527 0.376 -0.149 0.324 100 F C -2.294 173.705 175.800 0.333 0.000 1.077 100 F CA -2.526 55.659 58.000 0.308 0.000 0.965 100 F CB 3.760 42.860 39.000 0.166 0.000 1.351 100 F HN -0.960 7.233 8.300 -0.180 0.000 0.487 101 L N 0.481 121.991 121.223 0.479 0.000 2.661 101 L HA 0.366 4.929 4.340 0.170 -0.121 0.263 101 L C -2.236 174.819 176.870 0.308 0.000 0.956 101 L CA -0.170 54.778 54.840 0.180 0.000 0.918 101 L CB 3.641 45.437 42.059 -0.438 0.000 1.280 101 L HN 0.343 8.904 8.230 0.552 0.000 0.416 102 M N 6.366 126.167 119.600 0.335 0.000 2.084 102 M HA 0.372 5.210 4.480 0.331 -0.160 0.351 102 M C -1.425 175.044 176.300 0.283 0.000 1.240 102 M CA -1.079 54.417 55.300 0.328 0.000 1.083 102 M CB 1.114 33.913 32.600 0.332 0.000 1.593 102 M HN 0.285 8.783 8.290 0.346 0.000 0.463 103 A N 4.063 127.079 122.820 0.326 0.000 2.304 103 A HA 0.488 4.945 4.320 0.228 0.000 0.314 103 A C -2.345 175.404 177.584 0.275 0.000 1.187 103 A CA -1.640 50.554 52.037 0.262 0.000 0.810 103 A CB 2.668 21.761 19.000 0.156 0.000 1.183 103 A HN 0.533 8.920 8.150 0.394 0.000 0.487 104 H N 6.747 125.882 119.070 0.108 0.000 2.594 104 H HA 0.259 4.796 4.556 -0.032 0.000 0.304 104 H C -2.254 173.089 175.328 0.025 0.000 1.068 104 H CA -1.147 54.886 56.048 -0.025 0.000 1.308 104 H CB 1.889 31.500 29.762 -0.251 0.000 1.409 104 H HN 0.139 8.594 8.280 0.291 0.000 0.460 105 L N 7.400 128.443 121.223 -0.300 0.000 2.307 105 L HA 0.343 4.647 4.340 -0.061 0.000 0.284 105 L C -2.606 173.982 176.870 -0.470 0.000 1.023 105 L CA -1.312 53.379 54.840 -0.249 0.000 0.810 105 L CB 3.090 45.053 42.059 -0.159 0.000 1.231 105 L HN 0.016 8.113 8.230 -0.223 0.000 0.423 106 I N 5.510 125.855 120.570 -0.374 0.000 2.382 106 I HA 0.185 4.110 4.170 -0.409 0.000 0.285 106 I C -2.107 173.817 176.117 -0.322 0.000 1.007 106 I CA -0.983 60.103 61.300 -0.356 0.000 1.142 106 I CB 1.104 38.955 38.000 -0.248 0.000 1.289 106 I HN 0.043 8.114 8.210 -0.231 0.000 0.453 107 N N 7.674 126.051 118.700 -0.539 0.000 2.527 107 N HA 0.208 4.750 4.740 -0.330 0.000 0.236 107 N C -1.242 174.026 175.510 -0.403 0.000 0.999 107 N CA -0.873 51.820 53.050 -0.595 0.000 0.935 107 N CB 2.139 39.852 38.487 -1.290 0.000 1.132 107 N HN 0.473 8.446 8.380 -0.678 0.000 0.511 108 E N 7.473 127.602 120.200 -0.119 0.000 2.152 108 E HA 0.099 4.418 4.350 -0.052 0.000 0.285 108 E C -1.391 175.225 176.600 0.027 0.000 1.043 108 E CA -0.334 56.056 56.400 -0.017 0.000 0.839 108 E CB 0.628 30.368 29.700 0.066 0.000 1.069 108 E HN -0.072 8.259 8.360 -0.047 0.000 0.399 109 K N 4.267 124.686 120.400 0.031 0.000 2.626 109 K HA 0.200 4.554 4.320 0.057 0.000 0.223 109 K C -0.937 175.690 176.600 0.045 0.000 0.992 109 K CA -1.185 55.138 56.287 0.060 0.000 1.024 109 K CB 0.346 32.911 32.500 0.108 0.000 1.225 109 K HN -0.061 8.202 8.250 0.022 0.000 0.498 110 D N 5.583 125.995 120.400 0.021 0.000 2.927 110 D HA -0.246 4.389 4.640 -0.008 0.000 0.236 110 D C 0.836 177.142 176.300 0.011 0.000 1.163 110 D CA 0.385 54.390 54.000 0.008 0.000 0.801 110 D CB -0.378 40.428 40.800 0.011 0.000 0.975 110 D HN 0.512 8.891 8.370 0.014 0.000 0.413 111 G N -0.333 108.469 108.800 0.005 0.000 2.233 111 G HA2 -0.363 3.599 3.960 0.003 0.000 0.270 111 G HA3 -0.363 3.600 3.960 0.005 0.000 0.270 111 G C -1.038 173.875 174.900 0.022 0.000 1.011 111 G CA 0.263 45.368 45.100 0.009 0.000 0.762 111 G HN 0.219 8.506 8.290 -0.005 0.000 0.511 112 E N -1.035 119.186 120.200 0.036 0.000 2.343 112 E HA 0.146 4.527 4.350 0.051 0.000 0.260 112 E C -1.816 174.831 176.600 0.079 0.000 0.908 112 E CA -0.774 55.661 56.400 0.059 0.000 0.814 112 E CB 2.208 31.949 29.700 0.068 0.000 1.302 112 E HN -0.653 7.583 8.360 0.033 0.144 0.408 113 T N 5.324 119.915 114.554 0.062 0.000 2.812 113 T HA 0.600 5.119 4.350 -0.041 -0.194 0.282 113 T C -0.710 174.017 174.700 0.046 0.000 0.990 113 T CA -1.942 60.160 62.100 0.004 0.000 0.960 113 T CB 1.307 70.153 68.868 -0.037 0.000 0.948 113 T HN 0.161 8.433 8.240 0.054 0.000 0.438 114 F N 6.348 126.273 119.950 -0.042 0.000 2.469 114 F HA 0.538 5.042 4.527 -0.037 0.000 0.332 114 F C -2.072 173.666 175.800 -0.103 0.000 1.103 114 F CA -2.639 55.325 58.000 -0.061 0.000 0.979 114 F CB 2.099 41.059 39.000 -0.068 0.000 1.137 114 F HN 0.030 8.095 8.300 -0.392 0.000 0.463 115 Q N 4.600 124.420 119.800 0.034 0.000 2.296 115 Q HA 0.383 4.740 4.340 -0.257 -0.171 0.257 115 Q C -1.613 174.407 176.000 0.035 0.000 0.942 115 Q CA -1.152 54.612 55.803 -0.065 0.000 0.939 115 Q CB 0.858 29.617 28.738 0.036 0.000 1.198 115 Q HN 0.439 8.782 8.270 0.121 0.000 0.429 116 L N 6.880 128.061 121.223 -0.069 0.000 2.342 116 L HA 0.693 5.244 4.340 0.080 -0.163 0.276 116 L C -2.447 174.436 176.870 0.022 0.000 0.997 116 L CA -1.161 53.683 54.840 0.006 0.000 0.838 116 L CB 2.962 44.987 42.059 -0.057 0.000 1.224 116 L HN 0.771 8.855 8.230 -0.242 0.000 0.416 117 M N 7.439 127.126 119.600 0.145 0.000 2.167 117 M HA 0.556 5.321 4.480 0.238 -0.142 0.333 117 M C -1.806 174.706 176.300 0.354 0.000 1.030 117 M CA -2.207 53.249 55.300 0.260 0.000 0.963 117 M CB 3.334 36.099 32.600 0.275 0.000 1.589 117 M HN 0.013 8.391 8.290 0.148 0.000 0.431 118 G N 4.785 113.749 108.800 0.273 0.000 2.470 118 G HA2 0.575 4.583 3.960 -0.170 0.000 0.320 118 G HA3 0.575 4.415 3.960 -0.200 0.000 0.320 118 G C -3.147 171.577 174.900 -0.292 0.000 1.245 118 G CA -1.200 43.850 45.100 -0.083 0.000 0.935 118 G HN 0.513 8.980 8.290 0.295 0.000 0.476 119 L N 4.726 125.493 121.223 -0.759 0.000 2.305 119 L HA 0.270 4.496 4.340 -0.191 0.000 0.281 119 L C -2.028 174.434 176.870 -0.680 0.000 1.085 119 L CA -0.896 53.578 54.840 -0.609 0.000 0.813 119 L CB 1.444 42.987 42.059 -0.860 0.000 1.157 119 L HN 0.355 7.999 8.230 -0.977 0.000 0.436 120 Y N 4.020 124.344 120.300 0.040 0.000 2.602 120 Y HA 0.952 5.764 4.550 0.121 -0.190 0.342 120 Y C -0.204 175.894 175.900 0.331 0.000 1.029 120 Y CA -2.537 55.645 58.100 0.138 0.000 1.080 120 Y CB 4.577 43.064 38.460 0.045 0.000 1.284 120 Y HN 0.480 8.812 8.280 0.086 0.000 0.485 121 G N -3.011 106.165 108.800 0.627 0.000 2.720 121 G HA2 0.413 4.885 3.960 0.606 0.000 0.295 121 G HA3 0.413 4.585 3.960 0.354 0.000 0.295 121 G C -0.696 174.393 174.900 0.317 0.000 1.437 121 G CA -0.288 45.125 45.100 0.522 0.000 0.886 121 G HN 0.103 8.771 8.290 0.630 0.000 0.509 122 R N 0.398 120.885 120.500 -0.021 0.000 2.075 122 R HA -0.030 4.172 4.340 -0.535 -0.183 0.232 122 R C 1.181 177.516 176.300 0.059 0.000 1.126 122 R CA 0.840 56.786 56.100 -0.256 0.000 0.963 122 R CB 0.377 30.475 30.300 -0.336 0.000 0.858 122 R HN 0.143 8.476 8.270 0.106 0.000 0.435 123 E N -1.497 118.771 120.200 0.115 0.000 2.354 123 E HA 0.129 4.544 4.350 0.108 0.000 0.269 123 E C -1.143 175.549 176.600 0.154 0.000 1.036 123 E CA -1.811 54.665 56.400 0.126 0.000 0.876 123 E CB -0.064 29.674 29.700 0.064 0.000 1.009 123 E HN -0.275 8.144 8.360 0.098 0.000 0.416 124 P HA -0.065 4.207 4.420 -0.246 0.000 0.234 124 P C -1.817 175.452 177.300 -0.052 0.000 1.167 124 P CA 0.789 63.740 63.100 -0.248 0.000 0.763 124 P CB 0.433 31.813 31.700 -0.532 0.000 0.835 125 D N -4.006 116.389 120.400 -0.009 0.000 2.947 125 D HA 0.057 4.705 4.640 0.014 0.000 0.224 125 D C -2.062 174.254 176.300 0.026 0.000 1.230 125 D CA -0.579 53.427 54.000 0.010 0.000 0.871 125 D CB 1.329 42.128 40.800 -0.001 0.000 1.671 125 D HN -0.674 7.620 8.370 -0.001 0.075 0.507 126 L N 2.607 123.846 121.223 0.027 0.000 2.335 126 L HA 0.303 4.675 4.340 0.054 0.000 0.268 126 L C -0.591 176.289 176.870 0.016 0.000 1.016 126 L CA -1.312 53.551 54.840 0.037 0.000 0.805 126 L CB 2.504 44.593 42.059 0.050 0.000 1.311 126 L HN -0.097 8.139 8.230 0.011 0.000 0.456 127 S N -1.110 114.602 115.700 0.020 0.000 2.585 127 S HA -0.058 4.417 4.470 0.009 0.000 0.273 127 S C 1.397 175.994 174.600 -0.006 0.000 1.339 127 S CA -0.295 57.911 58.200 0.009 0.000 1.028 127 S CB 1.017 64.227 63.200 0.017 0.000 0.906 127 S HN 0.241 8.573 8.310 0.037 0.000 0.528 128 S N 5.994 121.692 115.700 -0.003 0.000 2.383 128 S HA -0.264 4.205 4.470 -0.003 0.000 0.229 128 S C 1.506 176.099 174.600 -0.012 0.000 1.030 128 S CA 2.940 61.137 58.200 -0.004 0.000 1.002 128 S CB -0.227 62.973 63.200 0.001 0.000 0.829 128 S HN 0.600 8.910 8.310 0.001 0.000 0.467 129 D N 2.123 122.513 120.400 -0.017 0.000 2.178 129 D HA -0.154 4.623 4.640 -0.024 -0.151 0.202 129 D C 1.856 178.115 176.300 -0.068 0.000 0.974 129 D CA 2.974 56.956 54.000 -0.029 0.000 0.841 129 D CB 0.018 40.808 40.800 -0.018 0.000 0.953 129 D HN -0.508 7.856 8.370 -0.010 0.000 0.478 130 I N 0.413 120.923 120.570 -0.100 0.000 2.202 130 I HA -0.504 3.464 4.170 -0.337 0.000 0.242 130 I C 1.459 177.489 176.117 -0.146 0.000 1.091 130 I CA 3.293 64.455 61.300 -0.229 0.000 1.368 130 I CB -0.147 37.690 38.000 -0.270 0.000 1.058 130 I HN -0.774 7.399 8.210 -0.061 0.000 0.410 131 K N -0.776 119.592 120.400 -0.053 0.000 2.103 131 K HA -0.433 3.933 4.320 0.077 0.000 0.207 131 K C 2.486 179.145 176.600 0.099 0.000 1.048 131 K CA 3.745 60.056 56.287 0.041 0.000 0.930 131 K CB -0.526 31.985 32.500 0.018 0.000 0.716 131 K HN -0.493 7.725 8.250 -0.054 0.000 0.444 132 E N -1.573 118.642 120.200 0.025 0.000 2.097 132 E HA -0.432 3.925 4.350 0.012 0.000 0.196 132 E C 2.225 178.811 176.600 -0.024 0.000 1.000 132 E CA 3.384 59.785 56.400 0.002 0.000 0.804 132 E CB -0.233 29.458 29.700 -0.015 0.000 0.740 132 E HN -0.251 8.108 8.360 -0.001 0.000 0.454 133 R N -1.874 118.597 120.500 -0.050 0.000 2.073 133 R HA -0.270 4.030 4.340 -0.066 0.000 0.234 133 R C 2.249 178.525 176.300 -0.040 0.000 1.134 133 R CA 1.912 57.969 56.100 -0.071 0.000 0.952 133 R CB -0.926 29.290 30.300 -0.140 0.000 0.850 133 R HN -0.721 7.418 8.270 -0.065 0.092 0.433 134 F N 1.994 121.878 119.950 -0.110 0.000 2.065 134 F HA -0.429 4.078 4.527 -0.032 0.000 0.298 134 F C 1.245 177.025 175.800 -0.033 0.000 1.112 134 F CA 3.449 61.414 58.000 -0.058 0.000 1.212 134 F CB -0.279 38.681 39.000 -0.066 0.000 0.975 134 F HN -0.329 8.028 8.300 0.094 0.000 0.476 135 A N -1.919 120.735 122.820 -0.276 0.000 1.933 135 A HA -0.299 3.717 4.320 -0.506 0.000 0.218 135 A C 2.391 179.837 177.584 -0.229 0.000 1.175 135 A CA 2.709 54.569 52.037 -0.295 0.000 0.628 135 A CB -0.714 18.245 19.000 -0.069 0.000 0.814 135 A HN 0.061 8.235 8.150 0.041 0.000 0.444 136 Q N -1.454 118.249 119.800 -0.161 0.000 2.084 136 Q HA -0.290 3.976 4.340 -0.123 0.000 0.202 136 Q C 2.720 178.612 176.000 -0.181 0.000 0.978 136 Q CA 2.550 58.269 55.803 -0.140 0.000 0.844 136 Q CB -0.389 28.290 28.738 -0.098 0.000 0.898 136 Q HN -0.419 7.773 8.270 -0.130 0.000 0.426 137 L N -0.053 121.047 121.223 -0.206 0.000 2.046 137 L HA -0.264 3.912 4.340 -0.273 0.000 0.208 137 L C 1.699 178.433 176.870 -0.227 0.000 1.077 137 L CA 2.965 57.666 54.840 -0.231 0.000 0.747 137 L CB -0.267 41.713 42.059 -0.132 0.000 0.896 137 L HN -0.266 7.850 8.230 -0.191 0.000 0.432 138 C N -1.888 117.224 119.300 -0.314 0.000 2.413 138 C HA -0.498 3.908 4.460 -0.091 0.000 0.277 138 C C 1.737 176.649 174.990 -0.129 0.000 1.228 138 C CA 4.013 62.885 59.018 -0.244 0.000 1.731 138 C CB -0.589 26.847 27.740 -0.506 0.000 2.042 138 C HN 0.341 8.282 8.230 -0.482 0.000 0.468 139 E N 2.139 122.247 120.200 -0.152 0.000 2.097 139 E HA -0.403 3.904 4.350 -0.072 0.000 0.196 139 E C 1.980 178.520 176.600 -0.099 0.000 1.000 139 E CA 3.027 59.366 56.400 -0.102 0.000 0.804 139 E CB -0.426 29.214 29.700 -0.100 0.000 0.740 139 E HN -0.384 7.852 8.360 -0.208 0.000 0.454 140 E N -2.164 117.943 120.200 -0.155 0.000 2.077 140 E HA -0.260 4.005 4.350 -0.141 0.000 0.193 140 E C 2.164 178.649 176.600 -0.191 0.000 0.989 140 E CA 2.225 58.507 56.400 -0.198 0.000 0.800 140 E CB -0.180 29.347 29.700 -0.288 0.000 0.746 140 E HN -0.558 7.693 8.360 -0.181 0.000 0.452 141 H N -4.238 114.739 119.070 -0.155 0.000 2.307 141 H HA -0.020 4.436 4.556 -0.167 0.000 0.303 141 H C 0.909 176.202 175.328 -0.059 0.000 1.073 141 H CA 1.137 57.087 56.048 -0.165 0.000 1.338 141 H CB 1.171 30.734 29.762 -0.332 0.000 1.389 141 H HN -0.602 7.608 8.280 -0.117 0.000 0.503 142 G N -1.851 106.999 108.800 0.084 0.000 2.500 142 G HA2 -0.211 3.760 3.960 0.018 0.000 0.227 142 G HA3 -0.211 3.784 3.960 0.058 0.000 0.227 142 G C -1.622 173.306 174.900 0.046 0.000 1.157 142 G CA -0.153 44.976 45.100 0.049 0.000 0.945 142 G HN -0.181 8.149 8.290 0.067 0.000 0.518 143 I N 1.440 122.026 120.570 0.027 0.000 2.389 143 I HA 0.216 4.407 4.170 0.034 0.000 0.288 143 I C -0.702 175.410 176.117 -0.007 0.000 0.999 143 I CA -1.119 60.194 61.300 0.021 0.000 1.129 143 I CB 2.243 40.263 38.000 0.033 0.000 1.288 143 I HN 0.087 8.203 8.210 0.017 0.104 0.444 144 L N 6.554 127.778 121.223 0.002 0.000 2.452 144 L HA -0.071 4.262 4.340 -0.012 0.000 0.267 144 L C 1.145 178.013 176.870 -0.003 0.000 1.188 144 L CA 0.514 55.352 54.840 -0.004 0.000 0.821 144 L CB 0.505 42.565 42.059 0.002 0.000 1.102 144 L HN 0.421 8.659 8.230 0.012 0.000 0.470 145 R N 1.253 121.750 120.500 -0.007 0.000 2.148 145 R HA -0.354 3.991 4.340 0.009 0.000 0.227 145 R C 2.020 178.329 176.300 0.014 0.000 1.103 145 R CA 2.765 58.867 56.100 0.004 0.000 0.983 145 R CB -0.330 29.969 30.300 -0.002 0.000 0.874 145 R HN 0.560 8.823 8.270 -0.012 0.000 0.451 146 E N -1.995 118.211 120.200 0.010 0.000 2.160 146 E HA -0.273 4.085 4.350 0.013 0.000 0.195 146 E C 0.304 176.914 176.600 0.016 0.000 0.991 146 E CA 2.071 58.478 56.400 0.012 0.000 0.810 146 E CB -1.281 28.423 29.700 0.007 0.000 0.742 146 E HN 0.396 8.759 8.360 0.005 0.000 0.466 147 N N -4.040 114.671 118.700 0.019 0.000 2.457 147 N HA -0.124 4.626 4.740 0.017 0.000 0.180 147 N C 0.150 175.684 175.510 0.040 0.000 1.050 147 N CA 0.546 53.609 53.050 0.023 0.000 0.906 147 N CB 0.282 38.780 38.487 0.019 0.000 0.968 147 N HN -0.707 7.655 8.380 0.017 0.029 0.445 148 I N 1.297 121.900 120.570 0.054 0.000 2.460 148 I HA -0.198 4.039 4.170 0.112 0.000 0.297 148 I C -1.091 175.065 176.117 0.064 0.000 1.139 148 I CA 0.501 61.856 61.300 0.091 0.000 1.340 148 I CB -1.041 37.036 38.000 0.129 0.000 1.444 148 I HN -0.960 7.173 8.210 0.045 0.103 0.557 149 I N 8.657 129.255 120.570 0.047 0.000 2.331 149 I HA 0.001 4.189 4.170 0.029 0.000 0.292 149 I C -1.243 174.874 176.117 0.000 0.000 0.998 149 I CA -0.877 60.439 61.300 0.026 0.000 1.267 149 I CB 1.498 39.512 38.000 0.024 0.000 1.386 149 I HN -0.457 7.784 8.210 0.052 0.000 0.476 150 D N 8.291 128.689 120.400 -0.003 0.000 2.494 150 D HA 0.174 4.762 4.640 -0.087 0.000 0.217 150 D C -0.908 175.374 176.300 -0.030 0.000 1.153 150 D CA -0.796 53.182 54.000 -0.038 0.000 0.954 150 D CB -0.507 40.283 40.800 -0.016 0.000 1.034 150 D HN 0.412 8.791 8.370 0.015 0.000 0.518 151 L N 4.709 125.877 121.223 -0.092 0.000 2.395 151 L HA 0.061 4.450 4.340 0.081 0.000 0.268 151 L C -0.389 176.431 176.870 -0.082 0.000 1.223 151 L CA -0.611 54.169 54.840 -0.101 0.000 1.093 151 L CB -2.397 39.453 42.059 -0.347 0.000 1.349 151 L HN -0.438 7.709 8.230 -0.138 0.000 0.427 152 S N -0.625 115.155 115.700 0.134 0.000 2.749 152 S HA 0.357 5.151 4.470 0.232 -0.184 0.246 152 S C -0.210 174.536 174.600 0.244 0.000 1.023 152 S CA -0.172 58.145 58.200 0.194 0.000 1.012 152 S CB 1.683 64.914 63.200 0.051 0.000 0.942 152 S HN -0.254 8.093 8.310 0.126 0.039 0.531 153 N N -1.445 117.440 118.700 0.308 0.000 2.476 153 N HA -0.013 4.718 4.740 -0.014 0.000 0.316 153 N C 0.864 176.396 175.510 0.036 0.000 0.663 153 N CA 1.342 54.440 53.050 0.080 0.000 0.597 153 N CB -0.699 37.815 38.487 0.044 0.000 2.414 153 N HN -0.349 8.355 8.380 0.541 0.000 1.255 154 A N 1.620 124.549 122.820 0.182 0.000 1.896 154 A HA -0.277 4.089 4.320 0.077 0.000 0.220 154 A C -0.265 177.346 177.584 0.046 0.000 1.206 154 A CA 2.586 54.706 52.037 0.138 0.000 0.647 154 A CB -0.301 18.829 19.000 0.217 0.000 0.828 154 A HN 0.304 8.605 8.150 0.252 0.000 0.455 155 N N -1.521 117.167 118.700 -0.020 0.000 2.757 155 N HA -0.014 4.654 4.740 -0.120 0.000 0.296 155 N C -1.861 173.212 175.510 -0.727 0.000 1.874 155 N CA -0.244 52.697 53.050 -0.183 0.000 0.885 155 N CB -0.741 37.807 38.487 0.102 0.000 1.242 155 N HN -0.258 8.213 8.380 0.153 0.000 0.488 156 R N 0.507 120.576 120.500 -0.720 0.000 2.338 156 R HA 0.264 3.990 4.340 -1.022 0.000 0.317 156 R C -0.992 175.101 176.300 -0.344 0.000 0.968 156 R CA -0.631 55.015 56.100 -0.756 0.000 0.849 156 R CB 1.152 31.058 30.300 -0.656 0.000 1.128 156 R HN -0.716 7.275 8.270 -0.466 0.000 0.448 157 c N 3.455 121.888 118.600 -0.277 0.000 2.432 157 c HA -0.156 4.359 4.570 -0.092 0.000 0.280 157 c C 1.556 175.567 174.090 -0.133 0.000 1.353 157 c CA 0.595 56.837 56.329 -0.146 0.000 1.766 157 c CB -1.288 41.174 42.510 -0.080 0.000 1.924 157 c HN 0.589 8.597 8.230 -0.370 0.000 0.509 158 L N -1.447 119.678 121.223 -0.165 0.000 1.961 158 L HA -0.101 4.187 4.340 -0.087 0.000 0.209 158 L C 0.699 177.507 176.870 -0.104 0.000 1.075 158 L CA 1.513 56.282 54.840 -0.119 0.000 0.749 158 L CB 0.226 42.208 42.059 -0.128 0.000 0.890 158 L HN -0.626 7.468 8.230 -0.226 0.000 0.433 159 Q N -1.419 118.309 119.800 -0.120 0.000 2.296 159 Q HA 0.042 4.336 4.340 -0.077 0.000 0.254 159 Q C -1.201 174.741 176.000 -0.096 0.000 0.936 159 Q CA -0.476 55.273 55.803 -0.090 0.000 0.834 159 Q CB 1.321 30.016 28.738 -0.071 0.000 1.340 159 Q HN -0.302 7.875 8.270 -0.154 0.000 0.428 160 A N 7.946 130.716 122.820 -0.084 0.000 3.091 160 A HA 0.102 4.502 4.320 -0.075 -0.125 0.264 160 A C -0.828 176.734 177.584 -0.036 0.000 1.673 160 A CA -0.336 51.661 52.037 -0.068 0.000 1.362 160 A CB -1.048 17.909 19.000 -0.071 0.000 1.137 160 A HN 0.409 8.514 8.150 -0.076 0.000 0.617 161 R N 1.858 122.340 120.500 -0.030 0.000 2.522 161 R HA 0.129 4.462 4.340 -0.012 0.000 0.273 161 R C -1.454 174.837 176.300 -0.014 0.000 1.133 161 R CA -0.310 55.779 56.100 -0.019 0.000 0.969 161 R CB 1.901 32.188 30.300 -0.021 0.000 1.235 161 R HN -0.624 7.561 8.270 -0.040 0.062 0.433 162 E N 0.000 120.197 120.200 -0.005 0.000 2.725 162 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 162 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 162 E CB 0.000 29.703 29.700 0.004 0.000 0.812 162 E HN 0.000 8.359 8.360 -0.002 0.000 0.440